2-[(5E)-5-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

C21H17ClN2O8S — CID 126135350

IUPAC2-[(5E)-5-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H17ClN2O8S/c1-2-31-16-8-13(9-17-20(27)23(10-18(25)26)21(28)33-17)7-15(22)19(16)32-11-12-4-3-5-14(6-12)24(29)30/h3-9H,2,10-11H2,1H3,(H,25,26)/b17-9+
InChIKeyLQYDWUCRJWEJOF-RQZCQDPDSA-N
MW492.89 g/mol
LogP4.35
Rot. Bonds9

About 2-[(5E)-5-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 126135350) has the molecular formula C21H17ClN2O8S and a molecular weight of 492.89 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-5-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID126135350
Molecular FormulaC21H17ClN2O8S
Molecular Weight492.89 g/mol
Exact Mass492.04
IUPAC Name2-[(5E)-5-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H17ClN2O8S/c1-2-31-16-8-13(9-17-20(27)23(10-18(25)26)21(28)33-17)7-15(22)19(16)32-11-12-4-3-5-14(6-12)24(29)30/h3-9H,2,10-11H2,1H3,(H,25,26)/b17-9+
InChIKeyLQYDWUCRJWEJOF-RQZCQDPDSA-N
XLogP4.35
TPSA136.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.89
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 126130761
ethyl 2-[(5E)-5-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642136
(5E)-3-[(2S)-butan-2-yl]-5-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126015841
2-[(5E)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126133931
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3997722
(5Z)-5-[[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126385009
2-[(5E)-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126138506
(5E)-5-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126145406
(5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 18773139
(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124641826
2-[(5E)-5-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126102930
2-[(5E)-5-[[3-chloro-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126145339

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-5-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 126135350) is 2-[(5E)-5-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-5-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-5-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is CCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(5E)-5-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is LQYDWUCRJWEJOF-RQZCQDPDSA-N. The full InChI is InChI=1S/C21H17ClN2O8S/c1-2-31-16-8-13(9-17-20(27)23(10-18(25)26)21(28)33-17)7-15(22)19(16)32-11-12-4-3-5-14(6-12)24(29)30/h3-9H,2,10-11H2,1H3,(H,25,26)/b17-9+.
What are the key properties of 2-[(5E)-5-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-5-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 492.89 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 126135350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).